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TbY2(ErTm)2

Alexandria ALEX

Alex-ID: agm011344534 · 空间群: R-3m (#166)

基础信息

化学式
TbY2(ErTm)2
Alex-ID
agm011344534
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
217.11
ų
晶胞参数 a
3.5394
Å
晶胞参数 b
3.5394
Å
晶胞参数 c
20.1233
Å
α 角
85.07
°
β 角
94.93
°
γ 角
120.06
°

组成

元素组成(原子分数)
组成信息
化学式
TbY2(ErTm)2
Tb
1.00 · 14.3%
Y
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0229
eV/atom
形成能
0.0151
eV/atom
校正后总能量
-35.5218
eV
原始总能量
-35.5218
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.1584
总磁矩
-0.0012
μB

其他信息

原型 ID

AB2C2D2_138_spg164

分解产物

Tb5Y Er2Tm Y5Er ErTm2

计算时间

2025-04-19 13:26:55

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011344534).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm011344534
data_agm011344534
_cell_length_a     3.53936
_cell_length_b     3.53936
_cell_length_c     20.12328
_cell_angle_alpha  85.06838
_cell_angle_beta   94.93162
_cell_angle_gamma  120.05617
_cell_volume       217.11166
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.99971 0.00029 0.50002 1.00000
  Y1 Y 0.19215 0.80785 0.07377 1.00000
  Y2 Y 0.80786 0.19214 0.92617 1.00000
  Er1 Er 0.28792 0.71208 0.35600 1.00000
  Er2 Er 0.71119 0.28881 0.64402 1.00000
  Tm1 Tm 0.42206 0.57794 0.78405 1.00000
  Tm2 Tm 0.57764 0.42236 0.21597 1.00000
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